ORCA calculation issues w/ semiempirical methods
I've been running SPE for the same geometry on ORCA with different methods and levels of theory for some benchmarking/getting used to an HPC as I am new to all that, and for whatever reason my files that work fine for HF/DFT run up an error on semiempirical methods, namely AM1 and PM3. This calculation is of a ghost monomer and another real atom monomer (for BSSE purposes), so it is of the format where ghost atoms are denoted with a ":" following the element symbol in xyz notation. However, when I attempt to run AM1 or PM3 with the *exact* same input except the change in method I receive the following error
[file orca_main/main_util_tools.cpp, line 710]: Error : multiplicity (1) is odd and number of electrons (187) is odd -> impossible
Any ideas what could be going wrong here? The coordinate files are 100% identical. I've pasted a working and non-working ! block example below
This one worked.
$new_job
! RHF 6-311++G** pmodel PAL8
%maxcore 15000
%base "monomer1_ghost"
%id "monomer1_ghost"
This one did not.
$new_job
! PM3 pmodel NoAutoStart
%maxcore 15000
%base "monomer1_ghost"
%id "monomer1_ghost"